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Contains the keyword simulations

Fletcher GD, Fedorov DG, Pruitt SR, Windus TL, Gordon MS. Large-Scale MP2 Calculations on the Blue Gene Architecture Using the Fragment Molecular Orbital Method. J Chem Theory Comput. 2012;8:75-9. Abstract
Knorowski C, Travesset A. Dynamics of DNA-programmable nanoparticle crystallization: gelation, nucleation and topological defects. Soft Matter. 2012;8:12053-9. Abstract
Wu S, Kramer MJ, Fang XW, Wang SY, Wang CZ, Ho KM, et al. Icosahedral short-range order in amorphous Cu80Si20 by ab initio molecular dynamics simulation study. Intermetallics. 2012;30:122-6. Abstract
Markutsya S, Kholod YA, Devarajan A, Windus TL, Gordon MS, Lamm MH. A coarse-grained model for beta-D-glucose based on force matching. Theor Chem Acc. 2012;131:1162. Abstract
Sok S, Willow SY, Zahariev F, Gordon MS. Solvent-Induced Shift of the Lowest Singlet pi -> pi* Charge-Transfer Excited State of p-Nitroaniline in Water: An Application of the TDDFT/EFP1 Method. J Phys Chem A. 2011;115:9801-9. Abstract
Nedd S, Kobayashi T, Tsai CH, Slowing II, Pruski M, Gordon MS. Using a Reactive Force Field To Correlate Mobilities Obtained from Solid-State (13)C NMR on Mesoporous Silica Nanoparticle Systems. J Phys Chem C. 2011;115:16333-9. Abstract
Nagata T, Brorsen K, Fedorov DG, Kitaura K, Gordon MS. Fully analytic energy gradient in the fragment molecular orbital method. J Chem PhysJ Chem Phys. 2011;134:124115 . Abstract
Kalay YE, Chumbley LS, Kramer MJ, Anderson IE. Local structure in marginal glass forming Al-Sm alloy. Intermetallics. 2010;18:1676-82. Abstract
Mendelev MI, Rahman MJ, Hoyt JJ, Asta M. Molecular-dynamics study of solid-liquid interface migration in fcc metals. Modelling and Simulation in Materials Science and Engineering. 2010;18:074002. Abstract
Chen Q, Ji M, Wang CZ, Ho KM, Biner SB. Core properties of dislocations in YCu and YAg B2 intermetallic compounds. Intermetallics. 2010;18:312-8. Abstract